[[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methylideneamino]urea

C15H23N5O — CID 168533820

IUPAC[[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methylideneamino]urea
SMILESCN1CCCN(Cc2ccc(C=NNC(N)=O)cc2)CC1
InChIInChI=1S/C15H23N5O/c1-19-7-2-8-20(10-9-19)12-14-5-3-13(4-6-14)11-17-18-15(16)21/h3-6,11H,2,7-10,12H2,1H3,(H3,16,18,21)
InChIKeyGYNWISZHXWMWGZ-UHFFFAOYSA-N
MW289.38 g/mol
LogP0.83
Rot. Bonds4

About [[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methylideneamino]urea

[[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methylideneamino]urea (PubChem CID 168533820) has the molecular formula C15H23N5O and a molecular weight of 289.38 g/mol. Its IUPAC name is [[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methylideneamino]urea.

Molecular Properties

Compound Name[[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methylideneamino]urea
PubChem CID168533820
Molecular FormulaC15H23N5O
Molecular Weight289.38 g/mol
Exact Mass289.19
IUPAC Name[[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methylideneamino]urea
SMILESCN1CCCN(Cc2ccc(C=NNC(N)=O)cc2)CC1
InChIInChI=1S/C15H23N5O/c1-19-7-2-8-20(10-9-19)12-14-5-3-13(4-6-14)11-17-18-15(16)21/h3-6,11H,2,7-10,12H2,1H3,(H3,16,18,21)
InChIKeyGYNWISZHXWMWGZ-UHFFFAOYSA-N
XLogP0.83
TPSA73.96 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methylideneamino]urea
CID 168532010
tert-butyl 4-[[4-[(carbamoylhydrazinylidene)methyl]phenyl]methyl]piperazine-1-carboxylate
CID 168533775
[[4-(4-methylpiperazine-1-carbonyl)phenyl]methylideneamino]urea
CID 168533454
1-[(4-ethenylphenyl)methyl]-4-methyl-1,4-diazepane
CID 166880014
[[3-[(4-ethylpiperazin-1-yl)methyl]phenyl]methylideneamino]urea
CID 168532117
2-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]acetic acid
CID 105345632
1-methyl-4-[(4-methylphenyl)methyl]-1,4-diazepane;oxalic acid
CID 163327143
2-methyl-5-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]benzamide
CID 142718219
[[4-[[di(propan-2-yl)amino]methyl]phenyl]methylideneamino]urea
CID 168532139
methyl 4-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]benzoate
CID 86300470
N-[(Z)-(4-methylphenyl)methylideneamino]-3-(4-methylpiperazin-1-yl)propanamide
CID 5407042
N-[(4-tert-butylphenyl)methylideneamino]-2-[4-[(4-methylphenyl)methyl]piperazin-1-yl]acetamide
CID 1390261

Frequently Asked Questions

What is the IUPAC name of [[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methylideneamino]urea?
The IUPAC name of [[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methylideneamino]urea (CID 168533820) is [[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methylideneamino]urea.
What is the SMILES notation for [[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methylideneamino]urea?
The canonical SMILES for [[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methylideneamino]urea is CN1CCCN(Cc2ccc(C=NNC(N)=O)cc2)CC1.
What is the InChIKey of [[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methylideneamino]urea?
The InChIKey is GYNWISZHXWMWGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N5O/c1-19-7-2-8-20(10-9-19)12-14-5-3-13(4-6-14)11-17-18-15(16)21/h3-6,11H,2,7-10,12H2,1H3,(H3,16,18,21).
What are the key properties of [[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methylideneamino]urea?
[[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methylideneamino]urea has a molecular weight of 289.38 g/mol, XLogP of 0.83, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methylideneamino]urea is sourced from PubChem (CID 168533820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).